7WZF

Structural and mechanism analysis of YunM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 63 2 2
Unit cell lengths	107.741, 107.741, 109.163
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.330 - 1.400
R-factor	0.2064
Rwork	0.206
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hh4
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	BALBES
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	73359	7005
<I/σ(I)>	37.4
Completeness [%]	99.7
Redundancy	1.1
CC(1/2)	0.992	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Under the condition of 2000 mM ammonium sulfate, 100 mM CAPS/ sodium hydroxide pH 10.5, 200 mM lithium sulfate an initial crystallization condition was identified over 3 weeks and was subsequently optimized to yield well-diffracting crystals. Final optimized conditions for YunM with SAM contained 1800 mM ammonium sulfate, 100 mM CAPS/sodium hydroxide pH 10.4, 100 mM lithium sulfate, and yielded square crystals